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Approssimazione di Born-Oppenheimer×Teoria del Funzionale Densità×
CampoCalcolo quantisticoCalcolo quantistico
FamigliaMachine learningMachine learning
Anno di origine19271965
IdeatoreMax Born and Julius Robert OppenheimerWalter Kohn
TipoFundamental approximationElectronic structure method
Fonte seminaleBorn, M., Oppenheimer, J. R. (1927). Zur Quantentheorie der Moleküle. Annalen der Physik, 84, 457–484. DOI ↗Kohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138. DOI ↗
AliasBO approximation, clamped nucleiDFT, Kohn-Sham equations
Correlati34
SintesiThe Born-Oppenheimer (BO) Approximation is a foundational assumption in molecular quantum mechanics that nuclei can be treated as fixed while solving for electrons, and vice versa. Introduced by Born and Oppenheimer in 1927, this separation reduces the complex many-body electronic-nuclear problem to a sequence of simpler problems, enabling nearly all molecular calculations.Density Functional Theory (DFT) is a computational method for determining the properties of materials and molecules by modeling the ground state electron density. Developed by Walter Kohn and Lu Jeu Sham in the 1960s, DFT reduces the complexity of quantum chemistry from tracking individual electron coordinates to optimizing the total electron density, enabling efficient simulations of large molecular and condensed-matter systems.
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